Atomistry » Fluorine » PDB 4rx0-4u7z » 4tkg
Atomistry »
  Fluorine »
    PDB 4rx0-4u7z »
      4tkg »

Fluorine in PDB 4tkg: Crystal Structure of Human Tankyrase 2 in Complex with AZD2281.

Enzymatic activity of Crystal Structure of Human Tankyrase 2 in Complex with AZD2281.

All present enzymatic activity of Crystal Structure of Human Tankyrase 2 in Complex with AZD2281.:
2.4.2.30;

Protein crystallography data

The structure of Crystal Structure of Human Tankyrase 2 in Complex with AZD2281., PDB code: 4tkg was solved by W.Qiu, R.Lam, V.Romanov, R.Gordon, S.Gebremeskel, J.Vodsedalek, C.Thompson, I.Beletskaya, K.P.Battaile, E.F.Pai, N.Y.Chirgadze, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 28.55 / 1.95
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 73.790, 79.390, 153.940, 90.00, 90.00, 90.00
R / Rfree (%) 18.5 / 21.6

Other elements in 4tkg:

The structure of Crystal Structure of Human Tankyrase 2 in Complex with AZD2281. also contains other interesting chemical elements:

Zinc (Zn) 4 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Human Tankyrase 2 in Complex with AZD2281. (pdb code 4tkg). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Crystal Structure of Human Tankyrase 2 in Complex with AZD2281., PDB code: 4tkg:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in 4tkg

Go back to Fluorine Binding Sites List in 4tkg
Fluorine binding site 1 out of 4 in the Crystal Structure of Human Tankyrase 2 in Complex with AZD2281.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of Human Tankyrase 2 in Complex with AZD2281. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1202

b:48.6
occ:1.00
FAA A:09L1202 0.0 48.6 1.0
CAU A:09L1202 1.4 47.6 1.0
CAX A:09L1202 2.4 45.9 1.0
CAR A:09L1202 2.4 40.6 1.0
CAP A:09L1202 2.5 45.2 1.0
CAQ A:09L1202 3.0 38.7 1.0
NAF A:09L1202 3.0 41.8 1.0
O A:HIS1048 3.4 43.0 1.0
CAW A:09L1202 3.6 44.4 1.0
CAS A:09L1202 3.8 34.3 1.0
O A:HOH1416 3.8 54.5 1.0
CAN A:09L1202 3.9 48.9 1.0
N A:TYR1050 4.0 48.6 1.0
OAC A:09L1202 4.1 35.6 1.0
CB A:TYR1050 4.1 50.6 1.0
CA A:TYR1050 4.2 49.4 1.0
CAT A:09L1202 4.2 38.0 1.0
C A:ALA1049 4.2 48.0 1.0
CAO A:09L1202 4.3 45.8 1.0
O A:ALA1049 4.5 46.6 1.0
O A:HOH1413 4.5 60.9 1.0
C A:HIS1048 4.6 43.5 1.0
O A:HOH1337 4.6 33.7 1.0
CA A:ALA1049 4.8 39.9 1.0
NAE A:09L1202 4.8 52.5 1.0
CG A:TYR1050 4.9 51.8 1.0

Fluorine binding site 2 out of 4 in 4tkg

Go back to Fluorine Binding Sites List in 4tkg
Fluorine binding site 2 out of 4 in the Crystal Structure of Human Tankyrase 2 in Complex with AZD2281.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of Human Tankyrase 2 in Complex with AZD2281. within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1202

b:39.2
occ:1.00
FAA B:09L1202 0.0 39.2 1.0
CAU B:09L1202 1.4 41.8 1.0
CAX B:09L1202 2.4 39.9 1.0
CAP B:09L1202 2.4 47.3 1.0
CAR B:09L1202 2.4 38.6 1.0
NAF B:09L1202 2.9 42.9 1.0
CAQ B:09L1202 2.9 38.4 1.0
O B:HIS1048 3.2 44.6 1.0
CAW B:09L1202 3.6 40.6 1.0
CAS B:09L1202 3.7 35.5 1.0
CAN B:09L1202 3.8 49.3 1.0
O B:HOH1353 3.9 41.3 1.0
OAC B:09L1202 4.0 39.1 1.0
N B:TYR1050 4.1 46.8 1.0
C B:ALA1049 4.2 47.2 1.0
CAO B:09L1202 4.2 44.0 1.0
CAT B:09L1202 4.2 38.5 1.0
CB B:TYR1050 4.2 48.6 1.0
CA B:TYR1050 4.2 47.6 1.0
O B:ALA1049 4.3 46.4 1.0
C B:HIS1048 4.4 42.5 1.0
O B:HOH1351 4.6 39.1 1.0
NAE B:09L1202 4.7 50.7 1.0
CA B:ALA1049 4.8 38.6 1.0
CG B:TYR1050 4.9 51.9 1.0

Fluorine binding site 3 out of 4 in 4tkg

Go back to Fluorine Binding Sites List in 4tkg
Fluorine binding site 3 out of 4 in the Crystal Structure of Human Tankyrase 2 in Complex with AZD2281.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of Human Tankyrase 2 in Complex with AZD2281. within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F1202

b:54.6
occ:1.00
FAA C:09L1202 0.0 54.6 1.0
CAU C:09L1202 1.4 48.7 1.0
CAX C:09L1202 2.4 48.0 1.0
CAR C:09L1202 2.4 42.6 1.0
CAQ C:09L1202 2.9 43.6 1.0
O C:GLY1058 3.1 28.2 1.0
NAF C:09L1202 3.6 51.8 1.0
OAC C:09L1202 3.6 40.8 1.0
CAW C:09L1202 3.7 47.7 1.0
CAS C:09L1202 3.7 38.4 1.0
CAP C:09L1202 3.8 57.9 1.0
CB C:ALA1049 3.9 56.7 1.0
CA C:ALA1049 3.9 56.4 1.0
CAT C:09L1202 4.2 40.7 1.0
O C:HIS1048 4.2 51.9 1.0
CD1 C:TYR1060 4.3 28.0 1.0
C C:GLY1058 4.3 29.7 1.0
CE1 C:TYR1060 4.5 27.5 1.0
CAO C:09L1202 4.6 56.8 1.0
N C:ALA1049 4.8 53.9 1.0
C C:HIS1048 4.9 52.1 1.0
CA C:ILE1059 5.0 23.2 1.0

Fluorine binding site 4 out of 4 in 4tkg

Go back to Fluorine Binding Sites List in 4tkg
Fluorine binding site 4 out of 4 in the Crystal Structure of Human Tankyrase 2 in Complex with AZD2281.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Crystal Structure of Human Tankyrase 2 in Complex with AZD2281. within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F1202

b:57.4
occ:1.00
FAA D:09L1202 0.0 57.4 1.0
CAU D:09L1202 1.3 54.0 1.0
CAX D:09L1202 2.4 53.4 1.0
CAR D:09L1202 2.4 50.7 1.0
CAQ D:09L1202 2.9 49.6 1.0
C D:ALA1049 3.0 72.8 1.0
O D:GLY1058 3.0 32.2 1.0
CA D:ALA1049 3.3 61.0 1.0
NAF D:09L1202 3.5 56.2 1.0
CAW D:09L1202 3.6 52.1 1.0
OAC D:09L1202 3.6 45.5 1.0
CAS D:09L1202 3.7 46.8 1.0
CAP D:09L1202 3.7 62.5 1.0
CG2 D:ILE1051 3.9 80.5 1.0
CB D:ALA1049 4.0 61.4 1.0
O D:ALA1049 4.0 73.2 1.0
CG1 D:ILE1051 4.1 81.5 1.0
O D:HIS1048 4.1 57.9 1.0
CAT D:09L1202 4.1 47.4 1.0
C D:GLY1058 4.3 33.0 1.0
CB D:ILE1051 4.3 80.6 1.0
CD1 D:TYR1060 4.3 30.0 1.0
N D:ALA1049 4.5 58.3 1.0
CE1 D:TYR1060 4.5 30.4 1.0
CAO D:09L1202 4.7 57.6 1.0
C D:HIS1048 4.7 56.3 1.0
CA D:ILE1059 4.9 27.7 1.0

Reference:

W.Qiu, R.Lam, O.Voytyuk, V.Romanov, R.Gordon, S.Gebremeskel, J.Vodsedalek, C.Thompson, I.Beletskaya, K.P.Battaile, E.F.Pai, R.Rottapel, N.Y.Chirgadze. Insights Into the Binding of Parp Inhibitors to the Catalytic Domain of Human Tankyrase-2 Acta Crystallogr.,Sect.D V. D70 2740 2014.
ISSN: ESSN 1399-0047
DOI: 10.1107/S1399004714017660
Page generated: Sun Dec 13 12:12:29 2020

Last articles

Zn in 8WB0
Zn in 8WAX
Zn in 8WAU
Zn in 8WAZ
Zn in 8WAY
Zn in 8WAV
Zn in 8WAW
Zn in 8WAT
Zn in 8W7M
Zn in 8WD3
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy